2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C36H46FN9 — CID 176712423

About 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712423) has the molecular formula C36H46FN9 and a molecular weight of 623.83 g/mol. Its IUPAC name is 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712423
• Molecular Formula: C36H46FN9
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.39
• IUPAC Name: 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CCC3CC(F)CN3C)nc3c1CCC1(CCCc4ccc(N)c(C#N)c41)C3)C2)N(C)C
• InChI: InChI=1S/C36H46FN9/c1-23(43(2)3)31-18-27-22-45(15-6-16-46(27)42-31)35-28-12-14-36(13-5-7-24-8-10-30(39)29(20-38)34(24)36)19-32(28)40-33(41-35)11-9-26-17-25(37)21-44(26)4/h8,10,18,25-26H,1,5-7,9,11-17,19,21-22,39H2,2-4H3
• InChIKey: HJCGRBBWCCAJFX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712423) is 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is C=C(c1cc2n(n1)CCCN(c1nc(CCC3CC(F)CN3C)nc3c1CCC1(CCCc4ccc(N)c(C#N)c41)C3)C2)N(C)C.

What is the InChIKey of 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is HJCGRBBWCCAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN9/c1-23(43(2)3)31-18-27-22-45(15-6-16-46(27)42-31)35-28-12-14-36(13-5-7-24-8-10-30(39)29(20-38)34(24)36)19-32(28)40-33(41-35)11-9-26-17-25(37)21-44(26)4/h8,10,18,25-26H,1,5-7,9,11-17,19,21-22,39H2,2-4H3.

What are the key properties of 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 623.83 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2'-[2-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).